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RDKIT_RASCALMCES_EXPORT double | tier1Sim (const RDKit::ROMol &mol1, const RDKit::ROMol &mol2, std::map< int, std::vector< std::pair< int, int > > > °Seqs1, std::map< int, std::vector< std::pair< int, int > > > °Seqs2) |
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RDKIT_RASCALMCES_EXPORT double | tier2Sim (const ROMol &mol1, const ROMol &mol2, const std::map< int, std::vector< std::pair< int, int > > > °Seqs1, const std::map< int, std::vector< std::pair< int, int > > > °Seqs2, const std::vector< unsigned int > &bondLabels1, const std::vector< unsigned int > &bondLabels2) |
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RDKIT_RASCALMCES_EXPORT void | getBondLabels (const RDKit::ROMol &mol1, const RDKit::ROMol &mol2, const RascalOptions &opts, std::vector< unsigned int > &bondLabels1, std::vector< unsigned int > &bondLabels2) |
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std::vector< std::vector< ClusNode > > | buildProximityGraph (const std::vector< std::shared_ptr< ROMol > > &mols, const RascalClusterOptions &clusOpts) |
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RDKIT_RASCALMCES_EXPORT bool | resultCompare (const RascalResult &res1, const RascalResult &res2) |
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RDKIT_RASCALMCES_EXPORT void | extractClique (const std::vector< unsigned int > &clique, const std::vector< std::pair< int, int > > &vtxPairs, bool swapped, std::vector< std::pair< int, int > > &bondMatches) |
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RDKIT_RASCALMCES_EXPORT void | cleanSmarts (std::string &smarts, const std::string &equivalentAtoms) |
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RDKIT_RASCALMCES_EXPORT void | printBondMatches (const RascalResult &res, std::ostream &os) |
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RDKIT_RASCALMCES_EXPORT void | printAtomMatches (const RascalResult &res, std::ostream &os) |
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RDKIT_RASCALMCES_EXPORT void | printScores (const RascalResult &res, std::ostream &os) |
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RDKIT_RASCALMCES_EXPORT double | johnsonSimilarity (const std::vector< std::pair< int, int > > &bondMatches, const std::vector< std::pair< int, int > > &atomMatches, const RDKit::ROMol &mol1, const RDKit::ROMol &mol2) |
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